N-[(4-fluorophenyl)(pyridin-4-yl)methyl]-1-(propan-2-yl)piperidine-4-carboxamide

• ChemBase ID: 839853
• Molecular Formular: C21H26FN3O
• Molecular Mass: 355.4490432
• Monoisotopic Mass: 355.20599069
• SMILES: N(C(=O)C1CCN(CC1)C(C)C)C(c1ccc(cc1)F)c1ccncc1
• Canonical SMILES: Fc1ccc(cc1)C(c1ccncc1)NC(=O)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C21H26FN3O/c1-15(2)25-13-9-18(10-14-25)21(26)24-20(17-7-11-23-12-8-17)16-3-5-19(22)6-4-16/h3-8,11-12,15,18,20H,9-10,13-14H2,1-2H3,(H,24,26)
• InChIKey: BXYCKZCBBCHFCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)(pyridin-4-yl)methyl]-1-(propan-2-yl)piperidine-4-carboxamide
• IUPAC Traditional name: N-[(4-fluorophenyl)(pyridin-4-yl)methyl]-1-isopropylpiperidine-4-carboxamide
• Synonyms: N-[(4-fluorophenyl)(4-pyridinyl)methyl]-1-isopropyl-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.6294
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5935024
• LogD (pH = 7.4): 0.82768357
• Log P: 2.8871393
• Molar Refractivity: 101.2112 cm^3
• Polarizability: 39.08523 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.52
• LOG S: -2.64
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5